2-(carbamoylamino)-2-(pyridin-4-yl)acetamide

• ChemBase ID: 116843
• Molecular Formular: C8H10N4O2
• Molecular Mass: 194.1906
• Monoisotopic Mass: 194.08037558
• SMILES: C(=O)(NC(C(=O)N)c1ccncc1)N
• Canonical SMILES: NC(=O)C(c1ccncc1)NC(=O)N
• InChI: InChI=1S/C8H10N4O2/c9-7(13)6(12-8(10)14)5-1-3-11-4-2-5/h1-4,6H,(H2,9,13)(H3,10,12,14)
• InChIKey: QBIYLGAUKJWLHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-2-(pyridin-4-yl)acetamide
• IUPAC Traditional name: 2-(carbamoylamino)-2-(pyridin-4-yl)acetamide
• Synonyms: 2-[(aminocarbonyl)amino]-2-pyridin-4-ylacetamide

Database IDs

• MDL Number: MFCD16653117
• PubChem SID: 162101812
• PubChem CID: 45496518

CALCULATED PROPERTIES

• Acid pKa: 14.082772
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8553112
• LogD (pH = 7.4): -1.7519001
• Log P: -1.7503601
• Molar Refractivity: 48.1471 cm^3
• Polarizability: 18.57797 Å^3
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.721

Product Information

• Purity: 95+%